@MOLECULE S-isopropyl 4,4-dimethylpentanethioate 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.4522 0.5832 -1.4771 C.3 1 UNL111 -0.4670 2 C -3.3151 0.0034 -0.0613 C.3 1 UNL111 0.1298 3 C -3.6319 1.0909 0.9763 C.3 1 UNL111 -0.4669 4 C -4.3223 -1.1506 0.1037 C.3 1 UNL111 -0.4699 5 C -1.8981 -0.5705 0.1626 C.3 1 UNL111 -0.2793 6 C -0.7827 0.4714 0.0144 C.3 1 UNL111 -0.3657 7 C 0.5469 -0.1628 0.2760 C.2 1 UNL111 0.4470 8 O 0.7128 -1.2515 0.7469 O.2 1 UNL111 -0.4379 9 S 1.9674 0.8806 -0.1764 S.3 1 UNL111 -0.1886 10 C 3.4103 -0.2333 0.2066 C.3 1 UNL111 -0.0600 11 C 3.5809 -1.2736 -0.8894 C.3 1 UNL111 -0.4578 12 C 4.6437 0.6453 0.3482 C.3 1 UNL111 -0.4572 13 H -2.8256 1.4694 -1.6171 H 1 UNL111 0.1434 14 H -3.1677 -0.1510 -2.2381 H 1 UNL111 0.1462 15 H -4.4854 0.8837 -1.6819 H 1 UNL111 0.1443 16 H -4.6705 1.4278 0.8902 H 1 UNL111 0.1446 17 H -3.4911 0.7206 1.9972 H 1 UNL111 0.1468 18 H -2.9960 1.9723 0.8498 H 1 UNL111 0.1427 19 H -4.1390 -1.9491 -0.6225 H 1 UNL111 0.1459 20 H -4.2646 -1.5923 1.1039 H 1 UNL111 0.1466 21 H -5.3506 -0.8049 -0.0424 H 1 UNL111 0.1448 22 H -1.8414 -1.0315 1.1699 H 1 UNL111 0.1555 23 H -1.7212 -1.4033 -0.5468 H 1 UNL111 0.1496 24 H -0.8229 0.9292 -0.9973 H 1 UNL111 0.1794 25 H -0.9467 1.3118 0.7254 H 1 UNL111 0.1810 26 H 3.1838 -0.7433 1.1759 H 1 UNL111 0.1630 27 H 2.7078 -1.9386 -0.9644 H 1 UNL111 0.1621 28 H 3.7432 -0.8277 -1.8787 H 1 UNL111 0.1555 29 H 4.4471 -1.9178 -0.6836 H 1 UNL111 0.1528 30 H 4.5378 1.3987 1.1405 H 1 UNL111 0.1570 31 H 5.5213 0.0360 0.6089 H 1 UNL111 0.1554 32 H 4.8952 1.1758 -0.5800 H 1 UNL111 0.1566 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1